(E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

C30H41F2N9O3 — CID 139377919

About (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 139377919) has the molecular formula C30H41F2N9O3 and a molecular weight of 613.71 g/mol. Its IUPAC name is (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 139377919
• Molecular Formula: C30H41F2N9O3
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.33
• IUPAC Name: (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C30H41F2N9O3/c1-30(2,43)19-14-20(31)21(32)15-22(19)36-28-33-18-34-29(38-28)37-24-16-23(35-27(42)10-9-11-39(3)4)25(17-26(24)44-8)41(7)13-12-40(5)6/h9-10,14-18,43H,11-13H2,1-8H3,(H,35,42)(H2,33,34,36,37,38)/b10-9+
• InChIKey: KDJHKTJMKQQUIG-MDZDMXLPSA-N
• XLogP: 3.93
• TPSA: 131.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (CID 139377919) is (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is KDJHKTJMKQQUIG-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H41F2N9O3/c1-30(2,43)19-14-20(31)21(32)15-22(19)36-28-33-18-34-29(38-28)37-24-16-23(35-27(42)10-9-11-39(3)4)25(17-26(24)44-8)41(7)13-12-40(5)6/h9-10,14-18,43H,11-13H2,1-8H3,(H,35,42)(H2,33,34,36,37,38)/b10-9+.

What are the key properties of (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 613.71 g/mol, XLogP of 3.93, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[[4-[4,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 139377919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).